CID 53967164

Schembl554392

Structural Information

Molecular Formula
C22H30O
SMILES
C[C@@]12CCCC1C3CCC4CC(C5=CC=CC=C5C4C3CC2)O
InChI
InChI=1S/C22H30O/c1-22-11-4-7-19(22)15-9-8-14-13-20(23)16-5-2-3-6-17(16)21(14)18(15)10-12-22/h2-3,5-6,14-15,18-21,23H,4,7-13H2,1H3/t14?,15?,18?,19?,20?,21?,22-/m0/s1
InChIKey
JPBORHAUAMAZIE-ZWVXBSPSSA-N
Compound name
(5S)-5-methylpentacyclo[11.8.0.02,10.05,9.016,21]henicosa-16,18,20-trien-15-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

561
Patents

310.22968 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.236956 176.9
[M+Na]+ 333.218898 180.9
[M-H]- 309.222404 180.4
[M+NH4]+ 328.263503 198.3
[M+K]+ 349.192838 173.4
[M+H-H2O]+ 293.226940 169.0
[M+HCOO]- 355.227881 184.9
[M+CH3COO]- 369.243531 185.0
[M+Na-2H]- 331.204346 177.0
[M]+ 310.22913142 167.6
[M]- 310.23022858 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe